scholarly journals Theoretical Investigation of Thermodynamical and Structural Properties of 3d Liquid Transition Metals Using Different Reference Systems

2012 ◽  
Vol 2012 ◽  
pp. 1-17 ◽  
Author(s):  
Y. A. Sonvane ◽  
P. B. Thakor ◽  
A. R. Jani
Keyword(s):  
Transition Metals ◽  
Structural Properties ◽  
Theoretical Investigation ◽  
Structure Factor ◽  
Hard Sphere ◽  
Wave Length ◽  
Model Potential ◽  
Vital Role ◽  
Reference Systems ◽  
Liquid Transition

The present paper deals with the theoretical investigation of thermodynamical and structural properties like internal energy (E), entropy (S), Helmholtz free energy (F), isothermal compressibility (χT), specific Heat (CV), structure factor S(q), and long wave length limit S(0) of structure factor of 3d liquid transition metals. To describe electron-ion interaction we have used our newly constructed parameter free model potential. To perform this task, we have used different reference systems like Percus Yevick Hard Sphere (PYHS), One Component Plasma (OCP), and Charged Hard Sphere (CHS) reference systems. We have also seen the influence of different local field correction functions like Hartree (HR), Taylor (TR), and Sarkar et al. (SR) on thermodynamical properties of 3d liquid transition metals. Finally we conclude that the proper choice of the model potential along with reference system plays a vital role in the study of thermodynamical and structural properties of 3d liquid transition metals.

Atomic Transport Properties of 3D Liquid Transition Metals Using Different Reference Systems

2013 ◽  
Vol 209 ◽  
pp. 147-150
Author(s):  
Pankajsinh B. Thakor ◽  
Yogeshkumar A. Sonvane ◽  
Ashvin R. Jani
Keyword(s):  
Transition Metals ◽  
Transport Properties ◽  
Reference System ◽  
Hard Sphere ◽  
Viscosity Coefficient ◽  
Model Potential ◽  
Vital Role ◽  
Correction Function ◽  
Atomic Transport ◽  
Liquid Transition

Atomic transport properties like self diffusion coefficient (D), viscosity coefficient (η) of 3d liquid transition metals are studied. Here we have applied our own model potential to describe electron ion interaction with different reference system like Percus - Yevick Hard Sphere (PYHS), One Component Plasma (OCP) and Charge Hard Sphere (CHS) systems. We have investigated the effect of different correction function like Hartree (H), Vashishta-Singwi (VS), Hubbard-Sham (HS), Sarkar et al (S), Ichimaru-Utsumi(IU), Taylor (T) and Farid et al (F) on atomic transport properties. The proper choice of the model potential alongwith the local field correction function and reference system plays a vital role in the study of the atomic transport properties of 3d liquid transition metals.

Theoretical Investigation of Phonon Dispersion Relation of 3d Liquid Transition Metals

2011 ◽  
Author(s):  
P. B. Thakor ◽  
Y. A. Sonvane ◽  
P. N. Gajjar ◽  
A. R. Jani ◽  
S. K. Tripathi ◽  
...  
Keyword(s):  
Dispersion Relation ◽  
Transition Metals ◽  
Theoretical Investigation ◽  
Phonon Dispersion ◽  
Phonon Dispersion Relation ◽  
Liquid Transition

Temperature Dependent Structural Properties of Liquid Ga

2016 ◽  
Vol 1141 ◽  
pp. 29-33 ◽  
Author(s):  
Amit B. Patel ◽  
Nisarg K. Bhatt ◽  
Brijmohan Y. Thakore
Keyword(s):  
Structural Properties ◽  
Structure Factor ◽  
Hard Sphere ◽  
Pair Correlation ◽  
Pair Potential ◽  
Delta Function ◽  
Packing Fraction ◽  
Sphere Diameter ◽  
Temperature Dependent ◽  
Effective Pair

We present the calculation of structural properties for liquid Ga at different temperatures using pseudopotential theory. The temperature dependence of structure factor has been determined using the hard-sphere Percus-Yevick approximation which is characterized by single parameter hard sphere diameter or equivalently packing fraction. The temperature dependent hard-sphere diameter σ (T) is estimated using criterion from the calculated effective pair potential. The modified empty-core pseudopotential due to Hasegawa et al. (J. Non-Cryst. Solids. 117/118 (1990) 300), which is valid for all electrons and contains the repulsive delta function to achieve the necessary s-pseudisation is used for electron–ion interaction. The temperature effects have been studied via dimensionless damping term and potential parameter in the pair potential. Finally, the predicted results for structure factor, pair correlation function and coordination numbers have been compared with recent available data, and a good agreement has been achieved.

Structural Properties of In1-xSnx at Different Concentrations and Temperatures

2016 ◽  
Vol 1141 ◽  
pp. 142-146
Author(s):  
C.H. Patel ◽  
Amit B. Patel ◽  
Nisarg K. Bhatt ◽  
P.N. Gajjar
Keyword(s):  
Structural Properties ◽  
Structure Factor ◽  
Hard Sphere ◽  
Pair Correlation ◽  
Pair Potential ◽  
Effect Of Temperature ◽  
Sphere Diameter ◽  
Pseudopotential Theory ◽  
Structure Factors ◽  
Different Temperatures

The partial structure factors for liquid alloy In1-xSnx have been computed at varying concentration and temperatures using pseudopotential theory. The structure factor S(q) and pair correlation function g (r) have been determined using the hard-sphere approximation. The temperature dependent hard-sphere diameter σ (T) is estimated using Vσ=Vminr+12kBT criterion from the computed pair potential. The modified empty-core local pseudopotential, which represents the orthogonalisation effect due to s-core states, is used for electron–ion interaction with proper screening function. The only potential parameter, the core radius, is determined at different temperatures from the knowledge of structure factor. Intrinsic temperature effects have been studied through dimensionless damping term (see formula in paper) in the pair potential. The effect of temperature and concentration on structure factors is discussed to shed light on bonding in technologically important alloy. This used pseudopotential proved successful in explaining the structural properties of non-crystalline alloys at higher temperatures.

Application of the charged-hard-sphere model to liquid transition metals

1990 ◽  
Vol 68 (11) ◽  
pp. 1224-1226
Author(s):  
R. V. Gopala Rao ◽  
R. Venkatesh
Keyword(s):  
Transition Metals ◽  
Effective Charge ◽  
Hard Sphere ◽  
Weak Coupling ◽  
Hard Sphere Model ◽  
Charged Sphere ◽  
Sphere Model ◽  
Liquid Transition ◽  
Structure Factors ◽  
Theory And Experiment

The structure factors of the transition metals Fe, Co, and Ni were evaluated in the charged-sphere model. The weak coupling of the electrons and the ions were taken into consideration through the use of the Ashcroft empty-core pseudopotential model. A parameter Γ was introduced to take into consideration the effective charge due to ions on electrons. The agreement between theory and experiment was found to be excellent.

Structural properties of some liquid transition metals

2011 ◽  
Vol 49 (4) ◽  
pp. 530-549 ◽  
Author(s):  
P.B. Thakor ◽  
Y.A. Sonvane ◽  
A.R. Jani
Keyword(s):  
Transition Metals ◽  
Structural Properties ◽  
Liquid Transition

scholarly journals STRUCTURAL ANALYSIS OF LIQUID 3D TRANSITION METALS USING CHARGED HARD SPHERE REFERENCE SYSTEM

2007 ◽  
Vol 14 (1) ◽  
pp. 15 ◽  
Author(s):  
P. B. THAKOR ◽  
P. N. GAJJAR ◽  
A. R. JANI
Keyword(s):  
Transition Metals ◽  
Reference System ◽  
Hard Sphere ◽  
Interatomic Distance ◽  
Structural Information ◽  
Model Potential ◽  
Nearest Neighbour ◽  
Shell Elements ◽  
Experimental Findings ◽  
Good Agreement

The Charged Hard Sphere (CHS) reference system is applied to study the structural analysis of liquid 3d transition metals. Here we report the structure factor S(q), pair distribution function g (r), interatomic distance r1 of nearest neighbour atoms and coordination number n$_1$ for liquid 3d transition metals viz: Ti, V, Cr, Mn, Fe, Co, Ni and Cu. To describe electron–ion interaction our own model potential is employed alongwith the local field correction due to Sarkar et al (SS). The present results of S(q) and g (r) are in good agreement with experimental findings. The maximum discrepancy obtained from the experimental data for the coordination number is 4.22% in the case of Ti while the lowest is 0.31% for Cu. Thus CHS is capable of explaining the structural information of a nearly empty d-shell, nearly filled d-shell and fully filled d-shell elements.

Theoretical Investigation of Atomic Transport Properties of 4d Transition Metals in Liquid Phase

2013 ◽  
Vol 665 ◽  
pp. 136-142
Author(s):  
Pankajsinh B. Thakor ◽  
Y.A. Sonvane ◽  
Ashvin R. Jani
Keyword(s):  
Liquid Phase ◽  
Transition Metals ◽  
Transport Properties ◽  
Hard Sphere ◽  
Structural Information ◽  
Viscosity Coefficient ◽  
Model Potential ◽  
Self Diffusion ◽  
Atomic Transport ◽  
Component Plasma

Present article deals with atomic transport properties like self-diffusion coefficient (D) and viscosity coefficient (η) of 4d transition metals in liquid state. To describe structural information we have used different reference systems like Percus - Yevick Hard Sphere (PYHS), One Component Plasma (OCP) and Charge Hard Sphere (CHS) systems alongwith our newly constructed parameter free model potential. To see the effect of different correction functions on atomic transport properties, we have used different local field correction functions like Hartree (H), Vashishta-Singwi (VS), Hubbard-Sham (HS), Sarkar et al (S), Ichimaru-Utsumi (IU), Taylor (T) and Farid et al (F). From the present results we conclude that our newly constructed model potential successfully calculated atomic transport properties of 4d transition metals in liquid phase.

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